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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0015702

Secondary Accession Numbers

HMDB15702

Metabolite Identification

Common Name

Ticagrelor

Description

Ticagrelor, also known as brilinta or azd 6140, belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on Ticagrelor.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

[NO NAME]
  Mrv0541 04251210302D          
Created with ChemWriter - http://chemwriter.com
 36 40  0  0  1  0            999 V2000
   14.7457   -8.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3644   -8.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1170   -7.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1069   -8.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3232   -9.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3433   -8.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8082   -8.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0015702
     RDKit          3D
Ticagrelor
 64 68  0  0  0  0  0  0  0  0999 V2000
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M  END

[NO NAME]
  Mrv0541 04251210302D          
Created with ChemWriter - http://chemwriter.com
 36 40  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0015702

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1

> <INCHI_KEY>
OEKWJQXRCDYSHL-FNOIDJSQSA-N

> <FORMULA>
C23H28F2N6O4S

> <MOLECULAR_WEIGHT>
522.568

> <EXACT_MASS>
522.186080514

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
51.270823465506936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.278667876

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.286616680378671

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.944779697260653

> <JCHEM_PKA_STRONGEST_BASIC>
2.934235339719196

> <JCHEM_POLAR_SURFACE_AREA>
138.44

> <JCHEM_REFRACTIVITY>
142.1331999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ticagrelor

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015702
     RDKit          3D
Ticagrelor
 64 68  0  0  0  0  0  0  0  0999 V2000
   -2.9443    5.1591   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    3.9117   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    4.1690   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    2.7070   -2.2907 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239    1.4030   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    0.5918   -0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -0.4055    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -1.2166    0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -1.0242   -0.2953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4006    0.2920   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -0.8962    0.6429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0699   -1.6288    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4698   -1.7754   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6175   -2.4679   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -3.0412   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5402   -3.7260   -0.6833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0278   -2.9068    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7883   -3.4616    1.9030 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624   -2.2019    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -0.5719    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -1.4358    1.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -1.1718    1.8374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.1429    1.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    0.4621    1.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9847    0.4029   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -0.4267   -0.1455 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5943   -1.0606   -1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909   -0.7567   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -1.1842   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185   -0.8359   -1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.4101    0.9407 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8312   -2.1959    1.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.4181    1.9791 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.2781    2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.2661    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    1.2411   -0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    4.8722    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    5.6077    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    5.9177   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    3.7606   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    3.0394   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    5.0205   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    4.4550   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -1.9977    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501   -1.5151   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343    0.6693   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    1.1191    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -0.8469    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650   -1.3350   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9564   -2.5980   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125   -2.1304    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    1.5086    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    1.3973   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.1211   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.2096    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556    0.3692   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -1.1482   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9445   -2.2932   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416   -0.6568    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6638   -1.6332   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -1.9905    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215   -3.1538    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.9239    2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -0.1236    3.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  2  0
 36  5  1  0
 11  9  1  0
 19 12  1  0
 35 20  1  0
 33 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 11 48  1  1
 13 49  1  0
 14 50  1  0
 19 51  1  0
 24 52  1  1
 25 53  1  0
 25 54  1  0
 26 55  1  1
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  6
 32 62  1  0
 33 63  1  1
 34 64  1  0
M  END

HEADER    PROTEIN                                 25-APR-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: [NO NAME]                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-12         0                                  
HETATM    1  N   UNK     0      27.525 -15.637   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      28.680 -16.561   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.139 -16.099   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      28.218 -14.097   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      30.066 -15.714   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      28.603 -18.178   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      24.907 -15.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.677 -17.485   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      29.835 -14.328   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      31.375 -16.484   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.989 -18.948   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.675 -16.022   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.137 -17.485   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.524 -18.717   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      31.452 -18.101   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      32.761 -15.714   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      22.213 -15.560   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      23.675 -18.871   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      29.912 -20.411   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0      31.298 -21.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.607 -20.411   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.879 -16.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.545 -15.560   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.212 -16.330   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      33.947 -21.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.262 -16.840   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.807 -16.883   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.001 -15.494   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.150 -17.680   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.130 -19.256   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.454 -20.042   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.874 -19.289   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.817 -17.714   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.493 -16.927   0.000  0.00  0.00           C+0
HETATM   35  F   UNK     0      38.434 -21.565   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0      41.085 -20.054   0.000  0.00  0.00           F+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   15   19                                                  
CONECT   12    7   17   13                                                  
CONECT   13    8   18   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10   26                                                       
CONECT   17   12   22                                                       
CONECT   18   13                                                            
CONECT   19   11   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   25                                                       
CONECT   22   17   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   21                                                            
CONECT   26   27   28   16                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   26                                                       
CONECT   29   30   34   27                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   31                                                            
CONECT   36   32                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0015702
HETATM    1  C1  UNL     1      -2.944   5.159  -0.010  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.526   3.912  -0.759  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.165   4.169  -1.372  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.594   2.707  -2.291  1.00  0.00           S  
HETATM    5  C4  UNL     1      -0.324   1.403  -1.086  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.384   0.592  -0.800  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.261  -0.405   0.090  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.393  -1.217   0.348  1.00  0.00           N  
HETATM    9  C6  UNL     1      -3.668  -1.024  -0.295  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.401   0.292  -0.126  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.846  -0.896   0.643  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.070  -1.629   0.244  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.470  -1.775  -1.058  1.00  0.00           C  
HETATM   14  C11 UNL     1      -7.618  -2.468  -1.378  1.00  0.00           C  
HETATM   15  C12 UNL     1      -8.409  -3.041  -0.395  1.00  0.00           C  
HETATM   16  F1  UNL     1      -9.540  -3.726  -0.683  1.00  0.00           F  
HETATM   17  C13 UNL     1      -8.028  -2.907   0.912  1.00  0.00           C  
HETATM   18  F2  UNL     1      -8.788  -3.462   1.903  1.00  0.00           F  
HETATM   19  C14 UNL     1      -6.862  -2.202   1.215  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.037  -0.572   0.693  1.00  0.00           C  
HETATM   21  N3  UNL     1       0.405  -1.436   1.590  1.00  0.00           N  
HETATM   22  N4  UNL     1       1.654  -1.172   1.837  1.00  0.00           N  
HETATM   23  N5  UNL     1       2.088  -0.143   1.131  1.00  0.00           N  
HETATM   24  C16 UNL     1       3.416   0.462   1.118  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.985   0.403  -0.275  1.00  0.00           C  
HETATM   26  C18 UNL     1       5.270  -0.427  -0.146  1.00  0.00           C  
HETATM   27  O1  UNL     1       5.594  -1.061  -1.308  1.00  0.00           O  
HETATM   28  C19 UNL     1       6.891  -0.757  -1.687  1.00  0.00           C  
HETATM   29  C20 UNL     1       7.931  -1.184  -0.669  1.00  0.00           C  
HETATM   30  O2  UNL     1       9.219  -0.836  -1.140  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.810  -1.410   0.941  1.00  0.00           C  
HETATM   32  O3  UNL     1       5.831  -2.196   1.401  1.00  0.00           O  
HETATM   33  C22 UNL     1       4.301  -0.418   1.979  1.00  0.00           C  
HETATM   34  O4  UNL     1       5.385   0.278   2.467  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.042   0.266   0.390  1.00  0.00           C  
HETATM   36  N6  UNL     1       0.873   1.241  -0.498  1.00  0.00           N  
HETATM   37  H1  UNL     1      -3.719   4.872   0.759  1.00  0.00           H  
HETATM   38  H2  UNL     1      -2.114   5.608   0.561  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.385   5.918  -0.677  1.00  0.00           H  
HETATM   40  H4  UNL     1      -3.241   3.761  -1.595  1.00  0.00           H  
HETATM   41  H5  UNL     1      -2.469   3.039  -0.085  1.00  0.00           H  
HETATM   42  H6  UNL     1      -1.249   5.021  -2.086  1.00  0.00           H  
HETATM   43  H7  UNL     1      -0.460   4.455  -0.578  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.316  -1.998   1.038  1.00  0.00           H  
HETATM   45  H9  UNL     1      -3.850  -1.515  -1.275  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.034   0.669  -0.936  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.869   1.119   0.418  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.645  -0.847   1.732  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.865  -1.335  -1.837  1.00  0.00           H  
HETATM   50  H14 UNL     1      -7.956  -2.598  -2.405  1.00  0.00           H  
HETATM   51  H15 UNL     1      -6.613  -2.130   2.282  1.00  0.00           H  
HETATM   52  H16 UNL     1       3.404   1.509   1.451  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.186   1.397  -0.712  1.00  0.00           H  
HETATM   54  H18 UNL     1       3.315  -0.121  -0.990  1.00  0.00           H  
HETATM   55  H19 UNL     1       6.023   0.210   0.312  1.00  0.00           H  
HETATM   56  H20 UNL     1       6.956   0.369  -1.726  1.00  0.00           H  
HETATM   57  H21 UNL     1       7.150  -1.148  -2.684  1.00  0.00           H  
HETATM   58  H22 UNL     1       7.944  -2.293  -0.548  1.00  0.00           H  
HETATM   59  H23 UNL     1       7.842  -0.657   0.298  1.00  0.00           H  
HETATM   60  H24 UNL     1       9.664  -1.633  -1.561  1.00  0.00           H  
HETATM   61  H25 UNL     1       3.934  -1.991   0.549  1.00  0.00           H  
HETATM   62  H26 UNL     1       5.522  -3.154   1.340  1.00  0.00           H  
HETATM   63  H27 UNL     1       3.699  -0.924   2.761  1.00  0.00           H  
HETATM   64  H28 UNL     1       5.779  -0.124   3.265  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5
CONECT    5    6    6   36
CONECT    6    7
CONECT    7    8   20   20
CONECT    8    9   44
CONECT    9   10   11   45
CONECT   10   11   46   47
CONECT   11   12   48
CONECT   12   13   13   19
CONECT   13   14   49
CONECT   14   15   15   50
CONECT   15   16   17
CONECT   17   18   19   19
CONECT   19   51
CONECT   20   21   35
CONECT   21   22   22
CONECT   22   23
CONECT   23   24   35
CONECT   24   25   33   52
CONECT   25   26   53   54
CONECT   26   27   31   55
CONECT   27   28
CONECT   28   29   56   57
CONECT   29   30   58   59
CONECT   30   60
CONECT   31   32   33   61
CONECT   32   62
CONECT   33   34   63
CONECT   34   64
CONECT   35   36   36
END

HMDB0015702
     RDKit          3D
Ticagrelor
 64 68  0  0  0  0  0  0  0  0999 V2000
   -2.9443    5.1591   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    3.9117   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    4.1690   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    2.7070   -2.2907 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239    1.4030   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    0.5918   -0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -0.4055    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -1.2166    0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -1.0242   -0.2953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4006    0.2920   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -0.8962    0.6429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0699   -1.6288    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4698   -1.7754   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6175   -2.4679   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -3.0412   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5402   -3.7260   -0.6833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0278   -2.9068    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7883   -3.4616    1.9030 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624   -2.2019    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -0.5719    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -1.4358    1.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -1.1718    1.8374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.1429    1.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    0.4621    1.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9847    0.4029   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -0.4267   -0.1455 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5943   -1.0606   -1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909   -0.7567   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -1.1842   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185   -0.8359   -1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.4101    0.9407 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8312   -2.1959    1.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.4181    1.9791 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.2781    2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.2661    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    1.2411   -0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    4.8722    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    5.6077    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    5.9177   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    3.7606   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    3.0394   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    5.0205   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    4.4550   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -1.9977    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501   -1.5151   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343    0.6693   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    1.1191    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -0.8469    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650   -1.3350   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9564   -2.5980   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125   -2.1304    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    1.5086    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    1.3973   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.1211   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.2096    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556    0.3692   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -1.1482   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9445   -2.2932   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416   -0.6568    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6638   -1.6332   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -1.9905    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215   -3.1538    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.9239    2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -0.1236    3.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  2  0
 36  5  1  0
 11  9  1  0
 19 12  1  0
 35 20  1  0
 33 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 11 48  1  1
 13 49  1  0
 14 50  1  0
 19 51  1  0
 24 52  1  1
 25 53  1  0
 25 54  1  0
 26 55  1  1
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  6
 32 62  1  0
 33 63  1  1
 34 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-(1,2,3)triazolo(4,5-D)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol	ChEBI
AZD 6140	ChEBI
AZD-6140	ChEBI
AZD6140	ChEBI
Brilinta	ChEBI
3-(7-((2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-(1-3)-triazolo(4,5-D)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol	HMDB
Brilique	HMDB

Chemical Formula

C₂₃H₂₈F₂N₆O₄S

Average Molecular Weight

522.568

Monoisotopic Molecular Weight

522.186080514

IUPAC Name

(1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

Traditional Name

ticagrelor

CAS Registry Number

274693-27-5

SMILES

CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1

InChI Identifier

InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1

InChI Key

OEKWJQXRCDYSHL-FNOIDJSQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazolopyrimidines

Sub Class

Not Available

Direct Parent

Triazolopyrimidines

Alternative Parents

Substituents

Triazolopyrimidine
Aryl thioether
Aminopyrimidine
Fluorobenzene
Halobenzene
Secondary aliphatic/aromatic amine
Alkylarylthioether
Cyclitol or derivatives
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Cyclopentanol
Pyrimidine
Benzenoid
Imidolactam
Azole
Heteroaromatic compound
1,2,3-triazole
Triazole
Cyclic alcohol
Secondary alcohol
Secondary amine
Azacycle
Sulfenyl compound
Thioether
Dialkyl ether
Ether
Amine
Hydrocarbon derivative
Organosulfur compound
Organic nitrogen compound
Alcohol
Primary alcohol
Organic oxygen compound
Organopnictogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:68558 )
aryl sulfide (CHEBI:68558 )
secondary amino compound (CHEBI:68558 )
triazolopyrimidines (CHEBI:68558 )
hydroxyether (CHEBI:68558 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015702)

Source

Exogenous

Exogenous (HMDB: HMDB0015702)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.063 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.063 g/L	ALOGPS
logP	2.31	ALOGPS
logP	2.28	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	2.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	142.13 m³·mol⁻¹	ChemAxon
Polarizability	51.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.594	30932474
DeepCCS	[M-H]-	212.769	30932474
DeepCCS	[M-2H]-	246.012	30932474
DeepCCS	[M+Na]+	220.2	30932474
AllCCS	[M+H]+	216.1	32859911
AllCCS	[M+H-H2O]+	214.8	32859911
AllCCS	[M+NH4]+	217.3	32859911
AllCCS	[M+Na]+	217.7	32859911
AllCCS	[M-H]-	201.9	32859911
AllCCS	[M+Na-2H]-	203.0	32859911
AllCCS	[M+HCOO]-	204.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.98 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0236 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.22 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	45.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2398.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	183.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	157.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	122.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	575.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	544.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1006.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	529.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1663.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	317.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	443.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	215.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	106.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	53.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ticagrelor	CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1	4553.8	Standard polar	33892256
Ticagrelor	CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1	3852.8	Standard non polar	33892256
Ticagrelor	CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1	4143.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ticagrelor,1TMS,isomer #1	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O)[C@H]3O)C2=N1	4088.8	Semi standard non polar	33892256
Ticagrelor,1TMS,isomer #2	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	4084.5	Semi standard non polar	33892256
Ticagrelor,1TMS,isomer #3	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	4088.2	Semi standard non polar	33892256
Ticagrelor,1TMS,isomer #4	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)C2=N1	3995.3	Semi standard non polar	33892256
Ticagrelor,2TMS,isomer #1	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	4063.9	Semi standard non polar	33892256
Ticagrelor,2TMS,isomer #2	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	4065.7	Semi standard non polar	33892256
Ticagrelor,2TMS,isomer #3	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O)[C@H]3O)C2=N1	3972.5	Semi standard non polar	33892256
Ticagrelor,2TMS,isomer #4	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	4036.1	Semi standard non polar	33892256
Ticagrelor,2TMS,isomer #5	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	3961.5	Semi standard non polar	33892256
Ticagrelor,2TMS,isomer #6	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	3961.2	Semi standard non polar	33892256
Ticagrelor,3TMS,isomer #1	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	4033.2	Semi standard non polar	33892256
Ticagrelor,3TMS,isomer #2	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	3953.8	Semi standard non polar	33892256
Ticagrelor,3TMS,isomer #3	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	3963.9	Semi standard non polar	33892256
Ticagrelor,3TMS,isomer #4	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3940.0	Semi standard non polar	33892256
Ticagrelor,4TMS,isomer #1	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3947.1	Semi standard non polar	33892256
Ticagrelor,4TMS,isomer #1	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3826.6	Standard non polar	33892256
Ticagrelor,4TMS,isomer #1	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	4797.2	Standard polar	33892256
Ticagrelor,1TBDMS,isomer #1	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C2=N1	4268.2	Semi standard non polar	33892256
Ticagrelor,1TBDMS,isomer #2	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	4249.2	Semi standard non polar	33892256
Ticagrelor,1TBDMS,isomer #3	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4252.1	Semi standard non polar	33892256
Ticagrelor,1TBDMS,isomer #4	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)C2=N1	4169.8	Semi standard non polar	33892256
Ticagrelor,2TBDMS,isomer #1	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	4389.7	Semi standard non polar	33892256
Ticagrelor,2TBDMS,isomer #2	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4385.4	Semi standard non polar	33892256
Ticagrelor,2TBDMS,isomer #3	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C2=N1	4312.7	Semi standard non polar	33892256
Ticagrelor,2TBDMS,isomer #4	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4350.0	Semi standard non polar	33892256
Ticagrelor,2TBDMS,isomer #5	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	4289.8	Semi standard non polar	33892256
Ticagrelor,2TBDMS,isomer #6	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4291.2	Semi standard non polar	33892256
Ticagrelor,3TBDMS,isomer #1	CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4487.2	Semi standard non polar	33892256
Ticagrelor,3TBDMS,isomer #2	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	4441.1	Semi standard non polar	33892256
Ticagrelor,3TBDMS,isomer #3	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4438.9	Semi standard non polar	33892256
Ticagrelor,3TBDMS,isomer #4	CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4397.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ticagrelor GC-MS (Non-derivatized) - 70eV, Positive	splash10-090c-3200910000-8b79fcacb4bbd3c8fab8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ticagrelor GC-MS (2 TMS) - 70eV, Positive	splash10-0uei-5810579000-20481db318bcc027bef1	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticagrelor 10V, Positive-QTOF	splash10-00fr-7102390000-5ddf85cefc95eb7cfd00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticagrelor 20V, Positive-QTOF	splash10-0006-9000200000-b1a384d3e0d350dd568c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticagrelor 40V, Positive-QTOF	splash10-0006-9602000000-b1c6a485f456d4e53cd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticagrelor 10V, Negative-QTOF	splash10-024i-1004970000-5da4a33eeb60b4a3850e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticagrelor 20V, Negative-QTOF	splash10-004i-2211900000-13d60262b192397cc4df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticagrelor 40V, Negative-QTOF	splash10-0229-9302000000-8855f16a2d39f5e7b117	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticagrelor 10V, Positive-QTOF	splash10-00di-0000090000-17c084128bca3f965b75	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticagrelor 20V, Positive-QTOF	splash10-03fr-0004910000-87f14bc691b30704b0dd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticagrelor 40V, Positive-QTOF	splash10-03y3-0059500000-9cd03ba6ec0a41188c2d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticagrelor 10V, Negative-QTOF	splash10-01ox-0000910000-5bf0d0b014f726f6db67	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticagrelor 20V, Negative-QTOF	splash10-03di-0009510000-c180eccd8007f884d435	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticagrelor 40V, Negative-QTOF	splash10-03e9-4019200000-93d3e549ebb942a0dc23	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB08816	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB08816	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08816

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8047109

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ticagrelor

METLIN ID

Not Available

PubChem Compound

9871419

PDB ID

TIQ

ChEBI ID

68558

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). FDA label . .

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Teng R, Oliver S, Hayes MA, Butler K: Absorption, distribution, metabolism, and excretion of ticagrelor in healthy subjects. Drug Metab Dispos. 2010 Sep;38(9):1514-21. doi: 10.1124/dmd.110.032250. Epub 2010 Jun 15. [PubMed:20551239 ]

Enzyme Details

2. P2Y purinoceptor 12

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for ADP and ATP coupled to G-proteins that inhibit the adenylyl cyclase second messenger system. Not activated by UDP and UTP. Involved in platelets aggregation
Gene Name:: P2RY12
Uniprot ID:: Q9H244
Molecular weight:: 39438.4

Showing metabocard for Ticagrelor (HMDB0015702)

MOL for HMDB0015702 (Ticagrelor)

3D MOL for HMDB0015702 (Ticagrelor)

3D SDF for HMDB0015702 (Ticagrelor)

3D-SDF for HMDB0015702 (Ticagrelor)

PDB for HMDB0015702 (Ticagrelor)

3D PDB for HMDB0015702 (Ticagrelor)

SMILES for HMDB0015702 (Ticagrelor)

INCHI for HMDB0015702 (Ticagrelor)

Structure for HMDB0015702 (Ticagrelor)

3D Structure for HMDB0015702 (Ticagrelor)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References